Structure of PDB 3r8f Chain A Binding Site BS03

Receptor Information
>3r8f Chain A (length=319) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFLNPKYTLENFIVGEGNRLAYEVVKEALENLGSLYNPIFIYGSVGTGKT
HLLQAAGNEAKKRGYRVIYSSADDFAQAMVEHLKKGTINEFRNMYKSVDL
LLLDDVQFLSGKERTQIEFFHIFNTLYLLEKQIILASDRHPQKLDGVSDR
LVSRFEGGILVEIELDNKTRFKIIKEKLKEFNLELRKEVIDYLLENTKNV
REIEGKIKLIKLKGFEGLERKERKERDKLMQIVEFVANYYAVKVEDILSD
KNKRTSEARKIAMYLCRKVCSASLIEIARAFKRKDHTTVIHAIRSVEEEK
RKFKHLVGFLEKQAFDKIC
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain3r8f Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3r8f DNA stretching by bacterial initiators promotes replication origin opening.
Resolution3.366 Å
Binding residue
(original residue number in PDB)		Y83 N87 F88 I89 G122 G124 K125 T126 H127 K253 V276 R277 E280
Binding residue
(residue number reindexed from 1)		Y7 N11 F12 I13 G46 G48 K49 T50 H51 K177 V200 R201 E204
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003688 DNA replication origin binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0043565 sequence-specific DNA binding
Biological Process
GO:0006270 DNA replication initiation
GO:0006275 regulation of DNA replication

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3r8f, PDBe:3r8f, PDBj:3r8f
PDBsum3r8f
PubMed21964332
UniProtO66659|DNAA_AQUAE Chromosomal replication initiator protein DnaA (Gene Name=dnaA)

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